ChemSpider 2D Image | 2,2,3,3,4,4,5,5,5-Nonafluoropentanamide | C5H2F9NO

2,2,3,3,4,4,5,5,5-Nonafluoropentanamide

  • Molecular FormulaC5H2F9NO
  • Average mass263.061 Da
  • Monoisotopic mass262.999268 Da
  • ChemSpider ID3401739

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,2,3,3,4,4,5,5,5-Nonafluoropentanamide [ACD/IUPAC Name]
2,2,3,3,4,4,5,5,5-Nonafluoropentanamide [French] [ACD/IUPAC Name]
2,2,3,3,4,4,5,5,5-Nonafluorpentanamid [German] [ACD/IUPAC Name]
Pentanamide, 2,2,3,3,4,4,5,5,5-nonafluoro- [ACD/Index Name]
13485-61-5 [RN]
97%
MFCD00451833 [MDL number]
Nonafluoropentanamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 138.8±40.0 °C at 760 mmHg
    Vapour Pressure: 6.6±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 37.6±3.0 kJ/mol
    Flash Point: 37.8±27.3 °C
    Index of Refraction: 1.300
    Molar Refractivity: 30.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 76.89
    ACD/KOC (pH 5.5): 778.98
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 76.89
    ACD/KOC (pH 7.4): 778.98
    Polar Surface Area: 43 Å2
    Polarizability: 11.9±0.5 10-24cm3
    Surface Tension: 17.9±3.0 dyne/cm
    Molar Volume: 161.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.324  (Modified Grain method)
    Subcooled liquid VP: 0.375 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  83.11
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.038 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.349E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -3.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2398
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4143  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9389  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4154
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7345
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  50 Pa (0.375 mm Hg)
  Log Koa (Koawin est  ): 6.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-008 
       Octanol/air (Koa) model:  2.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-006 
       Mackay model           :  4.8E-006 
       Octanol/air (Koa) model:  2.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.48E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2351
      Log Koc:  3.371 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.447 (BCF = 27.99)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      75.84  hours   (3.16 days)
    Half-Life from Model Lake :      963.4  hours   (40.14 days)

 Removal In Wastewater Treatment:
    Total removal:               4.93  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.12  percent
    Total to Air:                0.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.34            1e+005       1000       
   Water     12.1            4.32e+003    1000       
   Soil      86.4            8.64e+003    1000       
   Sediment  0.203           3.89e+004    0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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